Molecule
ID:85234
General Information
Molecular Formula
C₂₄H₁₉ClO₅
Molecular Mass
422.85766
Exact Mass
422.09210139
Charge
0
InChI
InChI=1S/C24H19ClO5/c1-28-21-13-7-17(23(15-21)29-2)8-14-22(26)16-5-11-20(12-6-16)30-24(27)18-3-9-19(25)10-4-18/h3-15H,1-2H3
InChIKey
KMPULMSHNFVSPZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)Cl
Isomeric Smiles
O(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1OC)OC)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
16.591116
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.8404627
LogD (pH = 7.4)
5.8404627
Log P
5.8404627
Molar Refractivity
116.4111
Polarizability
44.38859
Polar Surface Area
61.83
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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